N-[2-(2,3-dichlorophenyl)ethyl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase ID: 410519
• Molecular Formular: C15H17Cl2N3O
• Molecular Mass: 326.22098
• Monoisotopic Mass: 325.07486754
• SMILES: n1[nH]cc(c1)CCCC(=O)NCCc1c(c(Cl)ccc1)Cl
• Canonical SMILES: O=C(NCCc1cccc(c1Cl)Cl)CCCc1c[nH]nc1
• InChI: InChI=1S/C15H17Cl2N3O/c16-13-5-2-4-12(15(13)17)7-8-18-14(21)6-1-3-11-9-19-20-10-11/h2,4-5,9-10H,1,3,6-8H2,(H,18,21)(H,19,20)
• InChIKey: QCRPAONUUJSTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dichlorophenyl)ethyl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC Traditional name: N-[2-(2,3-dichlorophenyl)ethyl]-4-(1H-pyrazol-4-yl)butanamide
• Synonyms: N-[2-(2,3-dichlorophenyl)ethyl]-4-(1H-pyrazol-4-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.903037
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.442129
• LogD (pH = 7.4): 3.4422705
• Log P: 3.4422727
• Molar Refractivity: 85.9511 cm^3
• Polarizability: 32.78381 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.91
• LOG S: -4.06
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7